13-amino-11-(4-methylphenyl)-15-thia-8,9,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,13,16-octaene-14-carbonitrile

C21H13N5S — CID 23731480

IUPAC13-amino-11-(4-methylphenyl)-15-thia-8,9,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,13,16-octaene-14-carbonitrile
SMILESCc1ccc(-c2c3nnc4ccccc4c3nc3sc(C#N)c(N)c23)cc1
InChIInChI=1S/C21H13N5S/c1-11-6-8-12(9-7-11)16-17-18(23)15(10-22)27-21(17)24-19-13-4-2-3-5-14(13)25-26-20(16)19/h2-9H,23H2,1H3
InChIKeyQCQRUGWJQNYNCJ-UHFFFAOYSA-N
MW367.44 g/mol
LogP4.82
Rot. Bonds1

About 13-amino-11-(4-methylphenyl)-15-thia-8,9,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,13,16-octaene-14-carbonitrile

13-amino-11-(4-methylphenyl)-15-thia-8,9,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,13,16-octaene-14-carbonitrile (PubChem CID 23731480) has the molecular formula C21H13N5S and a molecular weight of 367.44 g/mol. Its IUPAC name is 13-amino-11-(4-methylphenyl)-15-thia-8,9,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,13,16-octaene-14-carbonitrile.

Molecular Properties

Compound Name13-amino-11-(4-methylphenyl)-15-thia-8,9,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,13,16-octaene-14-carbonitrile
PubChem CID23731480
Molecular FormulaC21H13N5S
Molecular Weight367.44 g/mol
Exact Mass367.09
IUPAC Name13-amino-11-(4-methylphenyl)-15-thia-8,9,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,13,16-octaene-14-carbonitrile
SMILESCc1ccc(-c2c3nnc4ccccc4c3nc3sc(C#N)c(N)c23)cc1
InChIInChI=1S/C21H13N5S/c1-11-6-8-12(9-7-11)16-17-18(23)15(10-22)27-21(17)24-19-13-4-2-3-5-14(13)25-26-20(16)19/h2-9H,23H2,1H3
InChIKeyQCQRUGWJQNYNCJ-UHFFFAOYSA-N
XLogP4.82
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-amino-11-(4-methylphenyl)-15-thia-8,9,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,13,16-octaene-14-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-amino-11-(4-methylphenyl)-15-thia-8,9,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,13,16-octaene-14-carbonitrile?
The IUPAC name of 13-amino-11-(4-methylphenyl)-15-thia-8,9,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,13,16-octaene-14-carbonitrile (CID 23731480) is 13-amino-11-(4-methylphenyl)-15-thia-8,9,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,13,16-octaene-14-carbonitrile.
What is the SMILES notation for 13-amino-11-(4-methylphenyl)-15-thia-8,9,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,13,16-octaene-14-carbonitrile?
The canonical SMILES for 13-amino-11-(4-methylphenyl)-15-thia-8,9,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,13,16-octaene-14-carbonitrile is Cc1ccc(-c2c3nnc4ccccc4c3nc3sc(C#N)c(N)c23)cc1.
What is the InChIKey of 13-amino-11-(4-methylphenyl)-15-thia-8,9,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,13,16-octaene-14-carbonitrile?
The InChIKey is QCQRUGWJQNYNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5S/c1-11-6-8-12(9-7-11)16-17-18(23)15(10-22)27-21(17)24-19-13-4-2-3-5-14(13)25-26-20(16)19/h2-9H,23H2,1H3.
What are the key properties of 13-amino-11-(4-methylphenyl)-15-thia-8,9,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,13,16-octaene-14-carbonitrile?
13-amino-11-(4-methylphenyl)-15-thia-8,9,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,13,16-octaene-14-carbonitrile has a molecular weight of 367.44 g/mol, XLogP of 4.82, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-amino-11-(4-methylphenyl)-15-thia-8,9,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,13,16-octaene-14-carbonitrile is sourced from PubChem (CID 23731480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).